ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

C21H22N2O3S2 — CID 8594640

IUPACethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C21H22N2O3S2/c1-3-26-19(25)14-27-13-18(24)23(12-16-9-5-4-6-10-16)21-22-20-15(2)8-7-11-17(20)28-21/h4-11H,3,12-14H2,1-2H3
InChIKeyFKIVANRTPBUJGW-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.43
Rot. Bonds8

About ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 8594640) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID8594640
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Nameethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1
InChIInChI=1S/C21H22N2O3S2/c1-3-26-19(25)14-27-13-18(24)23(12-16-9-5-4-6-10-16)21-22-20-15(2)8-7-11-17(20)28-21/h4-11H,3,12-14H2,1-2H3
InChIKeyFKIVANRTPBUJGW-UHFFFAOYSA-N
XLogP4.43
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

2-[[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-methylamino]-N,N-dimethylacetamide
CID 18088502
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 8670797
N-benzyl-2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848554
N-benzyl-3,4,5-triethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41109631
N-benzyl-4-(4-methoxyphenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 2576297
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615764
N-benzyl-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41109583
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 41109630
N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41109651
[2-[benzyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-methoxyacetate
CID 9230170
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757
N-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8548143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (CID 8594640) is ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1.
What is the InChIKey of ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is FKIVANRTPBUJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-3-26-19(25)14-27-13-18(24)23(12-16-9-5-4-6-10-16)21-22-20-15(2)8-7-11-17(20)28-21/h4-11H,3,12-14H2,1-2H3.
What are the key properties of ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 414.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[benzyl-(4-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 8594640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).